Theoretical and Computational Chemistry




Developed in this article is the electron transfer network, a graph structure whose adjacent nodes are reversibly coupled chemically reactive species whose forward and reverse rate constants are calculated by semiclassical electron transfer theory. These ET networks resemble electric circuits containing branches, series, and parallel connections, and are analyzed in order to understand the hopping advantage (i.e., reduction in electron transport time) gained by including additional electron carriers acting as relays in the path from source (donor) to sink (acceptor). The matrix exponential method as implemented in MATLAB is used to solve the time-dependent charge concentrations of nodes contained in these ET networks, which are modeled as systems of linear first-order differential equations. Electron transfer networks confirm the expected formation of both kinetic (i.e., temporary) and equilibrium (i.e., infinite time) reaction products.


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